The descriptor data bank

Multi-perspective modeling of protein-ligand interactions

SERVICES

The platform enables users to do the following:

EXTRACT DESCRIPTORS

The platform hosts several descriptor extraction tools that enable multi-perspective modeling of protein-ligand interactions. Use this service to extract thousands of descriptors for key interactions.

Download Descriptors

Descriptors calculated by DDB or those dontated by other users can be downloaded for free. You can also download the programs used to generate such descriptors. Structures of protein-ligand complexes and their screening data can also be downloaded.

DESCRIPTOR FILTERING

Perform automatic feature-subset-selection to filter descriptors from noise and irrelevant information. The filtering report produced using this service can give insights on the effect of different interactions for the given prediction task.

BUILD SCORING FUNCTIONS

Train state-of-the-art machine learning models using thousands of DDB descriptors to build accurate scoring functions. DDB’s fit/predict system will also generate detailed performance reports of ML scoring functions on independent protein-ligand complexes.

DDB STATS

The repository contains protein-ligand complexes with thousands of descriptors and activity data
Descriptors are calculated using multi-perspective modeling

The platform provides three main types of descriptors:

Protein Descriptors
Features that characterize the receptor primary and tertiary structure:
REPAST . RETEST .

Ligand Descriptors
Features that describe small molecules:
ECFP . PaDEL .

Protein-Ligand Descriptors
Features that characterize the protein-ligand complex as a whole:
AffiScore . AutoDock Vina . ChemGauss . Cyscore . DPOCKET . DSX . GOLD . LigScore . NNScore . RF-Score . SMINA . X-Score.

  • DESCRIPTOR SETS

    E.g. xscore, affiscore, chemgauss

  • Descriptors

    thousand different descriptors

  • PREDICTION TASKS

    Docking, Screening, Scoring, Ranking

  • Molecular-Data sources

    PDBbind, DUD, ChEMBL

PEOPLE

The descriptor data bank is hosted at Michigan State University, the developers and maintainers of the platform are:
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HOSSAM ASHTAWY

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Nihar Mahapatra

Contact us